4-chloro-N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide

C28H36ClN3O2 — CID 15104597

IUPAC4-chloro-N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
SMILESCCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H36ClN3O2/c1-3-5-9-17-32(18-10-6-4-2)28(34)26(31-27(33)21-13-15-23(29)16-14-21)19-22-20-30-25-12-8-7-11-24(22)25/h7-8,11-16,20,26,30H,3-6,9-10,17-19H2,1-2H3,(H,31,33)/t26-/m1/s1
InChIKeyDVRATNSLOSMOJB-AREMUKBSSA-N
MW482.07 g/mol
LogP6.37
Rot. Bonds13

About 4-chloro-N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide

4-chloro-N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide (PubChem CID 15104597) has the molecular formula C28H36ClN3O2 and a molecular weight of 482.07 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
PubChem CID15104597
Molecular FormulaC28H36ClN3O2
Molecular Weight482.07 g/mol
Exact Mass481.25
IUPAC Name4-chloro-N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
SMILESCCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H36ClN3O2/c1-3-5-9-17-32(18-10-6-4-2)28(34)26(31-27(33)21-13-15-23(29)16-14-21)19-22-20-30-25-12-8-7-11-24(22)25/h7-8,11-16,20,26,30H,3-6,9-10,17-19H2,1-2H3,(H,31,33)/t26-/m1/s1
InChIKeyDVRATNSLOSMOJB-AREMUKBSSA-N
XLogP6.37
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.07
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Indoramin
CID 33625
LY-517717
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Indibulin
CID 2929
SB 216763
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Jnj-7777120
CID 4908365
FG-7142
CID 4375
Indoramin hydrochloride
CID 38102
Benzotript
CID 2060890
Brevianamide F
CID 181567
2-[2-(1H-indol-3-yl)ethyl]-1H-Isoindole-1,3(2H)-dione
CID 288577
2-Amino-N-benzyl-3-(1H-indol-3-yl)-propionamide
CID 3143286
Org27569
CID 44828492

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide (CID 15104597) is 4-chloro-N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide is CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
The InChIKey is DVRATNSLOSMOJB-AREMUKBSSA-N. The full InChI is InChI=1S/C28H36ClN3O2/c1-3-5-9-17-32(18-10-6-4-2)28(34)26(31-27(33)21-13-15-23(29)16-14-21)19-22-20-30-25-12-8-7-11-24(22)25/h7-8,11-16,20,26,30H,3-6,9-10,17-19H2,1-2H3,(H,31,33)/t26-/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
4-chloro-N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide has a molecular weight of 482.07 g/mol, XLogP of 6.37, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 15104597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).