tert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

C33H36N2O4 — CID 176832318

IUPACtert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCc1cn(C)c2cc(CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C33H36N2O4/c1-21-19-35(5)30-18-22(14-16-23(21)30)15-17-29(31(36)39-33(2,3)4)34-32(37)38-20-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28/h6-14,16,18-19,28-29H,15,17,20H2,1-5H3,(H,34,37)
InChIKeyHYNIKXNLLPMFCT-UHFFFAOYSA-N
MW524.66 g/mol
LogP6.67
Rot. Bonds7

About tert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

tert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (PubChem CID 176832318) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is tert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
PubChem CID176832318
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC Nametert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCc1cn(C)c2cc(CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C33H36N2O4/c1-21-19-35(5)30-18-22(14-16-23(21)30)15-17-29(31(36)39-33(2,3)4)34-32(37)38-20-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28/h6-14,16,18-19,28-29H,15,17,20H2,1-5H3,(H,34,37)
InChIKeyHYNIKXNLLPMFCT-UHFFFAOYSA-N
XLogP6.67
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 171576000
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate
CID 155695557
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
(2R)-4-(3,4-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702998
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylphenyl)butanoic acid
CID 155128041
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 167423902
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
CID 11038063

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (CID 176832318) is tert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is Cc1cn(C)c2cc(CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)OC(C)(C)C)ccc12.
What is the InChIKey of tert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The InChIKey is HYNIKXNLLPMFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-21-19-35(5)30-18-22(14-16-23(21)30)15-17-29(31(36)39-33(2,3)4)34-32(37)38-20-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28/h6-14,16,18-19,28-29H,15,17,20H2,1-5H3,(H,34,37).
What are the key properties of tert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
tert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate has a molecular weight of 524.66 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,3-dimethylindol-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 176832318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).