butyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate

C61H74N6O4 — CID 160659684

IUPACbutyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
SMILESCC(C)(C)c1cc2cc(N)ccc2[nH]1.CCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]c(C(C)(C)C)cc2c1.COC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]c(C(C)(C)C)cc2c1
InChIInChI=1S/C26H32N2O2.C23H26N2O2.C12H16N2/c1-5-6-11-30-25(29)21-14-20(18-8-9-18)16-27-23(21)13-17-7-10-22-19(12-17)15-24(28-22)26(2,3)4;1-23(2,3)21-12-16-9-14(5-8-19(16)25-21)10-20-18(22(26)27-4)11-17(13-24-20)15-6-7-15;1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11/h7,10,12,14-16,18,28H,5-6,8-9,11,13H2,1-4H3;5,8-9,11-13,15,25H,6-7,10H2,1-4H3;4-7,14H,13H2,1-3H3
InChIKeyRLMWWRANEMMKEW-UHFFFAOYSA-N
MW955.30 g/mol
LogP14.45
Rot. Bonds11

About butyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate

butyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate (PubChem CID 160659684) has the molecular formula C61H74N6O4 and a molecular weight of 955.30 g/mol. Its IUPAC name is butyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
PubChem CID160659684
Molecular FormulaC61H74N6O4
Molecular Weight955.30 g/mol
Exact Mass954.58
IUPAC Namebutyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
SMILESCC(C)(C)c1cc2cc(N)ccc2[nH]1.CCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]c(C(C)(C)C)cc2c1.COC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]c(C(C)(C)C)cc2c1
InChIInChI=1S/C26H32N2O2.C23H26N2O2.C12H16N2/c1-5-6-11-30-25(29)21-14-20(18-8-9-18)16-27-23(21)13-17-7-10-22-19(12-17)15-24(28-22)26(2,3)4;1-23(2,3)21-12-16-9-14(5-8-19(16)25-21)10-20-18(22(26)27-4)11-17(13-24-20)15-6-7-15;1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11/h7,10,12,14-16,18,28H,5-6,8-9,11,13H2,1-4H3;5,8-9,11-13,15,25H,6-7,10H2,1-4H3;4-7,14H,13H2,1-3H3
InChIKeyRLMWWRANEMMKEW-UHFFFAOYSA-N
XLogP14.45
TPSA151.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.30
LogP ≤ 514.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze butyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate
CID 159768492
tert-butyl 5-[(3-butoxycarbonyl-5-cyclopropyl-2-pyridinyl)methyl]indole-1-carboxylate;butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate
CID 157238344
methyl 5-cyclopropyl-2-[(1-ethyl-2-phenylindol-5-yl)methyl]pyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(2-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate
CID 158383850
butyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate
CID 90153053
3-cyclopentyl-1-methylindol-5-amine;methyl 2-[(3-cyclopentyl-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 161330921
methyl 5-cyclopropyl-2-[[1-(2-methylpropyl)indazol-5-yl]methyl]pyridine-3-carboxylate
CID 159559582
methyl 5-cyclopropyl-2-[[1-(3-fluorophenyl)indol-5-yl]methyl]pyridine-3-carboxylate
CID 159954471
methyl 2-[(3-bromo-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 158582016
5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate
CID 161341013
1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate
CID 158011491
butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate
CID 101384340
butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate
CID 66717562

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
The IUPAC name of butyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate (CID 160659684) is butyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for butyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for butyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate is CC(C)(C)c1cc2cc(N)ccc2[nH]1.CCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]c(C(C)(C)C)cc2c1.COC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]c(C(C)(C)C)cc2c1.
What is the InChIKey of butyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
The InChIKey is RLMWWRANEMMKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2.C23H26N2O2.C12H16N2/c1-5-6-11-30-25(29)21-14-20(18-8-9-18)16-27-23(21)13-17-7-10-22-19(12-17)15-24(28-22)26(2,3)4;1-23(2,3)21-12-16-9-14(5-8-19(16)25-21)10-20-18(22(26)27-4)11-17(13-24-20)15-6-7-15;1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11/h7,10,12,14-16,18,28H,5-6,8-9,11,13H2,1-4H3;5,8-9,11-13,15,25H,6-7,10H2,1-4H3;4-7,14H,13H2,1-3H3.
What are the key properties of butyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
butyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate has a molecular weight of 955.30 g/mol, XLogP of 14.45, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 160659684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).