(1S)-1-[7-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine

C31H37N5 — CID 153190433

IUPAC(1S)-1-[7-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)[C@H](N)C1=Nc2ccc3cc(-c4ccc(-c5cnc([C@@H](N)C(C)(C)C)[nH]5)cc4)ccc3c2C1
InChIInChI=1S/C31H37N5/c1-30(2,3)27(32)25-16-23-22-13-11-20(15-21(22)12-14-24(23)35-25)18-7-9-19(10-8-18)26-17-34-29(36-26)28(33)31(4,5)6/h7-15,17,27-28H,16,32-33H2,1-6H3,(H,34,36)/t27-,28-/m1/s1
InChIKeyWHYCUDQNJCJAFS-VSGBNLITSA-N
MW479.67 g/mol
LogP6.94
Rot. Bonds4

About (1S)-1-[7-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine

(1S)-1-[7-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine (PubChem CID 153190433) has the molecular formula C31H37N5 and a molecular weight of 479.67 g/mol. Its IUPAC name is (1S)-1-[7-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[7-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine
PubChem CID153190433
Molecular FormulaC31H37N5
Molecular Weight479.67 g/mol
Exact Mass479.30
IUPAC Name(1S)-1-[7-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)[C@H](N)C1=Nc2ccc3cc(-c4ccc(-c5cnc([C@@H](N)C(C)(C)C)[nH]5)cc4)ccc3c2C1
InChIInChI=1S/C31H37N5/c1-30(2,3)27(32)25-16-23-22-13-11-20(15-21(22)12-14-24(23)35-25)18-7-9-19(10-8-18)26-17-34-29(36-26)28(33)31(4,5)6/h7-15,17,27-28H,16,32-33H2,1-6H3,(H,34,36)/t27-,28-/m1/s1
InChIKeyWHYCUDQNJCJAFS-VSGBNLITSA-N
XLogP6.94
TPSA93.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[7-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[7-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine?
The IUPAC name of (1S)-1-[7-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine (CID 153190433) is (1S)-1-[7-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for (1S)-1-[7-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for (1S)-1-[7-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine is CC(C)(C)[C@H](N)C1=Nc2ccc3cc(-c4ccc(-c5cnc([C@@H](N)C(C)(C)C)[nH]5)cc4)ccc3c2C1.
What is the InChIKey of (1S)-1-[7-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine?
The InChIKey is WHYCUDQNJCJAFS-VSGBNLITSA-N. The full InChI is InChI=1S/C31H37N5/c1-30(2,3)27(32)25-16-23-22-13-11-20(15-21(22)12-14-24(23)35-25)18-7-9-19(10-8-18)26-17-34-29(36-26)28(33)31(4,5)6/h7-15,17,27-28H,16,32-33H2,1-6H3,(H,34,36)/t27-,28-/m1/s1.
What are the key properties of (1S)-1-[7-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine?
(1S)-1-[7-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine has a molecular weight of 479.67 g/mol, XLogP of 6.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[7-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 153190433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).