N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide

C33H41N5O2 — CID 3869344

IUPACN-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCCN(CC)CCN(C(=O)c1ccc(-c2ccccc2)[nH]1)C(C(=O)NC1CCCCC1)c1c[nH]c2ccccc12
InChIInChI=1S/C33H41N5O2/c1-3-37(4-2)21-22-38(33(40)30-20-19-28(36-30)24-13-7-5-8-14-24)31(32(39)35-25-15-9-6-10-16-25)27-23-34-29-18-12-11-17-26(27)29/h5,7-8,11-14,17-20,23,25,31,34,36H,3-4,6,9-10,15-16,21-22H2,1-2H3,(H,35,39)
InChIKeyIHFBRYYYBVDFPB-UHFFFAOYSA-N
MW539.72 g/mol
LogP6.14
Rot. Bonds11

About N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide

N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 3869344) has the molecular formula C33H41N5O2 and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID3869344
Molecular FormulaC33H41N5O2
Molecular Weight539.72 g/mol
Exact Mass539.33
IUPAC NameN-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCCN(CC)CCN(C(=O)c1ccc(-c2ccccc2)[nH]1)C(C(=O)NC1CCCCC1)c1c[nH]c2ccccc12
InChIInChI=1S/C33H41N5O2/c1-3-37(4-2)21-22-38(33(40)30-20-19-28(36-30)24-13-7-5-8-14-24)31(32(39)35-25-15-9-6-10-16-25)27-23-34-29-18-12-11-17-26(27)29/h5,7-8,11-14,17-20,23,25,31,34,36H,3-4,6,9-10,15-16,21-22H2,1-2H3,(H,35,39)
InChIKeyIHFBRYYYBVDFPB-UHFFFAOYSA-N
XLogP6.14
TPSA84.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide (CID 3869344) is N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide is CCN(CC)CCN(C(=O)c1ccc(-c2ccccc2)[nH]1)C(C(=O)NC1CCCCC1)c1c[nH]c2ccccc12.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is IHFBRYYYBVDFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O2/c1-3-37(4-2)21-22-38(33(40)30-20-19-28(36-30)24-13-7-5-8-14-24)31(32(39)35-25-15-9-6-10-16-25)27-23-34-29-18-12-11-17-26(27)29/h5,7-8,11-14,17-20,23,25,31,34,36H,3-4,6,9-10,15-16,21-22H2,1-2H3,(H,35,39).
What are the key properties of N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide?
N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 539.72 g/mol, XLogP of 6.14, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3869344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).