N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-4-methylbenzamide

C27H27ClN4O — CID 161170977

IUPACN-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3cc(-c4c[nH]c5ccccc45)c(Cl)cn3)C2)cc1
InChIInChI=1S/C27H27ClN4O/c1-17-9-11-18(12-10-17)27(33)32-20-6-4-5-19(13-20)31-26-14-22(24(28)16-30-26)23-15-29-25-8-3-2-7-21(23)25/h2-3,7-12,14-16,19-20,29H,4-6,13H2,1H3,(H,30,31)(H,32,33)/t19-,20+/m1/s1
InChIKeyHGFDUXCATZQKLU-UXHICEINSA-N
MW458.99 g/mol
LogP6.34
Rot. Bonds5

About N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-4-methylbenzamide

N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-4-methylbenzamide (PubChem CID 161170977) has the molecular formula C27H27ClN4O and a molecular weight of 458.99 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-4-methylbenzamide
PubChem CID161170977
Molecular FormulaC27H27ClN4O
Molecular Weight458.99 g/mol
Exact Mass458.19
IUPAC NameN-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3cc(-c4c[nH]c5ccccc45)c(Cl)cn3)C2)cc1
InChIInChI=1S/C27H27ClN4O/c1-17-9-11-18(12-10-17)27(33)32-20-6-4-5-19(13-20)31-26-14-22(24(28)16-30-26)23-15-29-25-8-3-2-7-21(23)25/h2-3,7-12,14-16,19-20,29H,4-6,13H2,1H3,(H,30,31)(H,32,33)/t19-,20+/m1/s1
InChIKeyHGFDUXCATZQKLU-UXHICEINSA-N
XLogP6.34
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-4-methylbenzamide with MolForge

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Related Compounds

N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide
CID 144832719
[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 118417945
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;N'-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]oxamide;oxamic acid
CID 158630954
(3R)-3-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]cyclobutene-1-carboxamide
CID 144940843
4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane
CID 144832697
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-[methoxy(methyl)amino]but-2-enoyl]amino]benzamide
CID 122536757
(2R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 129279073
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 122534345
(3R)-N-[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide
CID 129306125
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide
CID 140941069
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;(E)-4-bromobut-2-enoyl chloride;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 157287767
tert-butyl (2S)-2-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 129279056

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-4-methylbenzamide?
The IUPAC name of N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-4-methylbenzamide (CID 161170977) is N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-4-methylbenzamide?
The canonical SMILES for N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3cc(-c4c[nH]c5ccccc45)c(Cl)cn3)C2)cc1.
What is the InChIKey of N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-4-methylbenzamide?
The InChIKey is HGFDUXCATZQKLU-UXHICEINSA-N. The full InChI is InChI=1S/C27H27ClN4O/c1-17-9-11-18(12-10-17)27(33)32-20-6-4-5-19(13-20)31-26-14-22(24(28)16-30-26)23-15-29-25-8-3-2-7-21(23)25/h2-3,7-12,14-16,19-20,29H,4-6,13H2,1H3,(H,30,31)(H,32,33)/t19-,20+/m1/s1.
What are the key properties of N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-4-methylbenzamide?
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-4-methylbenzamide has a molecular weight of 458.99 g/mol, XLogP of 6.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-4-methylbenzamide is sourced from PubChem (CID 161170977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).