1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate

C42H41N3O2 — CID 157422020

IUPAC1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(C(C)C)ccc1Cc1ccc2c(ccn2Cc2ccccc2)c1.Nc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C27H27NO2.C15H14N2/c1-19(2)22-10-11-23(25(17-22)27(29)30-3)15-21-9-12-26-24(16-21)13-14-28(26)18-20-7-5-4-6-8-20;16-14-6-7-15-13(10-14)8-9-17(15)11-12-4-2-1-3-5-12/h4-14,16-17,19H,15,18H2,1-3H3;1-10H,11,16H2
InChIKeyBPNDPQSMOWWBAM-UHFFFAOYSA-N
MW619.81 g/mol
LogP9.46
Rot. Bonds8

About 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate

1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate (PubChem CID 157422020) has the molecular formula C42H41N3O2 and a molecular weight of 619.81 g/mol. Its IUPAC name is 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate.

Molecular Properties

Compound Name1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate
PubChem CID157422020
Molecular FormulaC42H41N3O2
Molecular Weight619.81 g/mol
Exact Mass619.32
IUPAC Name1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(C(C)C)ccc1Cc1ccc2c(ccn2Cc2ccccc2)c1.Nc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C27H27NO2.C15H14N2/c1-19(2)22-10-11-23(25(17-22)27(29)30-3)15-21-9-12-26-24(16-21)13-14-28(26)18-20-7-5-4-6-8-20;16-14-6-7-15-13(10-14)8-9-17(15)11-12-4-2-1-3-5-12/h4-14,16-17,19H,15,18H2,1-3H3;1-10H,11,16H2
InChIKeyBPNDPQSMOWWBAM-UHFFFAOYSA-N
XLogP9.46
TPSA62.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk_indol_A(1)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-ethylpyridine-3-carboxylate
CID 158011491
methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate
CID 159752116
2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid
CID 157427353
(5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate
CID 160687430
5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate
CID 158596304
ethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate
CID 110831059
methyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate
CID 159133612
2-(1-benzylindol-5-yl)acetic acid
CID 71441824
5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 158683680
2-[2-[(5-aminoindol-1-yl)methyl]phenyl]acetic acid
CID 115462296
1-benzylindol-6-amine
CID 69325204
methyl 5-amino-2-(2-phenylethyl)benzoate
CID 22321866

Frequently Asked Questions

What is the IUPAC name of 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate?
The IUPAC name of 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate (CID 157422020) is 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate.
What is the SMILES notation for 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate?
The canonical SMILES for 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate is COC(=O)c1cc(C(C)C)ccc1Cc1ccc2c(ccn2Cc2ccccc2)c1.Nc1ccc2c(ccn2Cc2ccccc2)c1.
What is the InChIKey of 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate?
The InChIKey is BPNDPQSMOWWBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2.C15H14N2/c1-19(2)22-10-11-23(25(17-22)27(29)30-3)15-21-9-12-26-24(16-21)13-14-28(26)18-20-7-5-4-6-8-20;16-14-6-7-15-13(10-14)8-9-17(15)11-12-4-2-1-3-5-12/h4-14,16-17,19H,15,18H2,1-3H3;1-10H,11,16H2.
What are the key properties of 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate?
1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate has a molecular weight of 619.81 g/mol, XLogP of 9.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate is sourced from PubChem (CID 157422020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).