2-[4-chloro-3-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-3H-indole

C30H30ClN5 — CID 147395620

IUPAC2-[4-chloro-3-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-3H-indole
SMILESCN1CCN(Cc2ccc3c(c2)CC(c2ccc(Cl)c(C#Cc4cnc(CC5CC5)nc4)c2)=N3)CC1
InChIInChI=1S/C30H30ClN5/c1-35-10-12-36(13-11-35)20-22-5-9-28-26(14-22)17-29(34-28)25-7-8-27(31)24(16-25)6-4-23-18-32-30(33-19-23)15-21-2-3-21/h5,7-9,14,16,18-19,21H,2-3,10-13,15,17,20H2,1H3
InChIKeyDNSRPHYMRRTIDQ-UHFFFAOYSA-N
MW496.06 g/mol
LogP4.91
Rot. Bonds5

About 2-[4-chloro-3-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-3H-indole

2-[4-chloro-3-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-3H-indole (PubChem CID 147395620) has the molecular formula C30H30ClN5 and a molecular weight of 496.06 g/mol. Its IUPAC name is 2-[4-chloro-3-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-3H-indole.

Molecular Properties

Compound Name2-[4-chloro-3-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-3H-indole
PubChem CID147395620
Molecular FormulaC30H30ClN5
Molecular Weight496.06 g/mol
Exact Mass495.22
IUPAC Name2-[4-chloro-3-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-3H-indole
SMILESCN1CCN(Cc2ccc3c(c2)CC(c2ccc(Cl)c(C#Cc4cnc(CC5CC5)nc4)c2)=N3)CC1
InChIInChI=1S/C30H30ClN5/c1-35-10-12-36(13-11-35)20-22-5-9-28-26(14-22)17-29(34-28)25-7-8-27(31)24(16-25)6-4-23-18-32-30(33-19-23)15-21-2-3-21/h5,7-9,14,16,18-19,21H,2-3,10-13,15,17,20H2,1H3
InChIKeyDNSRPHYMRRTIDQ-UHFFFAOYSA-N
XLogP4.91
TPSA44.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.06
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-3H-indole?
The IUPAC name of 2-[4-chloro-3-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-3H-indole (CID 147395620) is 2-[4-chloro-3-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-3H-indole.
What is the SMILES notation for 2-[4-chloro-3-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-3H-indole?
The canonical SMILES for 2-[4-chloro-3-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-3H-indole is CN1CCN(Cc2ccc3c(c2)CC(c2ccc(Cl)c(C#Cc4cnc(CC5CC5)nc4)c2)=N3)CC1.
What is the InChIKey of 2-[4-chloro-3-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-3H-indole?
The InChIKey is DNSRPHYMRRTIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5/c1-35-10-12-36(13-11-35)20-22-5-9-28-26(14-22)17-29(34-28)25-7-8-27(31)24(16-25)6-4-23-18-32-30(33-19-23)15-21-2-3-21/h5,7-9,14,16,18-19,21H,2-3,10-13,15,17,20H2,1H3.
What are the key properties of 2-[4-chloro-3-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-3H-indole?
2-[4-chloro-3-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-3H-indole has a molecular weight of 496.06 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[2-[2-(cyclopropylmethyl)pyrimidin-5-yl]ethynyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-3H-indole is sourced from PubChem (CID 147395620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).